Development and validation of QSPR models for corrosion inhibition of carbon steel by some pyridazine derivatives in acidic medium
Statistical modeling of the corrosion inhibition process by twenty-one pyridazine derivatives for mild steel in acidic medium was investigated by the quantitative structure property relationship (QSPR) approach. This modeling was established by the correlation between the corrosion inhibition effici...
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| Format: | Article |
| Language: | English |
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Elsevier
2020-10-01
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| Series: | Heliyon |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2405844020319101 |
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| author | El Hassan El Assiri Majid Driouch Jamila Lazrak Zakariae Bensouda Ali Elhaloui Mouhcine Sfaira Taoufiq Saffaj Mustapha Taleb |
| author_facet | El Hassan El Assiri Majid Driouch Jamila Lazrak Zakariae Bensouda Ali Elhaloui Mouhcine Sfaira Taoufiq Saffaj Mustapha Taleb |
| author_sort | El Hassan El Assiri |
| collection | DOAJ |
| description | Statistical modeling of the corrosion inhibition process by twenty-one pyridazine derivatives for mild steel in acidic medium was investigated by the quantitative structure property relationship (QSPR) approach. This modeling was established by the correlation between the corrosion inhibition efficiency (IE %) and a number of the electronic and structural properties of these inhibitors such as: the EHOMO (highest occupied molecular orbital energy), the ELUMO (lowest unoccupied molecular orbital energy), the energy gap (EL-H), the dipole moment (μ), the hardness (η), the softness (σ), the absolute electronegativity (χ), the ionization potential (IP), the electron affinity (EA), the fraction of electrons transferred (ΔN), the electrophilicity index ω the molecular volume (Vm), the logarithm of the partition coefficient (Log P), and the molecular mass (M), in addition to the inhibitor concentration (Ci). The structure electronic properties was calculated by the use of the density functional theory method (DFT), at B3LYP/6-31G (d, p) level of theory and the analysis of dimensionality and redundancy as well as the test of collinearity between descriptors are carried out using principal component analysis (PCA). Whereas, the correlation between EI % and molecular structure is performed through the development of tree mathematical models, based-QSPR approaches: the partial least squares regression (PLS), the principal component regression (PCR) and the artificial neural networks (ANN). Indeed, the statistical quantitative results revealed that PCR and ANN were the most relevant and predictive models in comparison with the PLS model. This pertinence was demonstrated by using leave one-out cross-validation as an efficient method for testing the internal stability and predictive capability of said models with a high cross-validated determination coefficient R2cv= 0.92 and predicted determination coefficient R2pred = 0.92 and R2pred = 0.90 for PCR and ANN respectively; in addition to an extrapolation test set as an external validation with a significant external coefficient of determination: R2test = 0.94 and R2test = 0.92, for the two correspondingly models. |
| first_indexed | 2024-12-21T00:06:36Z |
| format | Article |
| id | doaj.art-3f2bd34e3f384592af83b77069571d8f |
| institution | Directory Open Access Journal |
| issn | 2405-8440 |
| language | English |
| last_indexed | 2024-12-21T00:06:36Z |
| publishDate | 2020-10-01 |
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| series | Heliyon |
| spelling | doaj.art-3f2bd34e3f384592af83b77069571d8f2022-12-21T19:22:27ZengElsevierHeliyon2405-84402020-10-01610e05067Development and validation of QSPR models for corrosion inhibition of carbon steel by some pyridazine derivatives in acidic mediumEl Hassan El Assiri0Majid Driouch1Jamila Lazrak2Zakariae Bensouda3Ali Elhaloui4Mouhcine Sfaira5Taoufiq Saffaj6Mustapha Taleb7Laboratory of Engineering, Modeling and Systems Analysis, LIMAS, Faculty of Sciences Dhar El Mahraz, Sidi Mohamed Ben Abdellah University, USMBA, Po. Box 1796, Atlas Fez, Morocco; Corresponding author.Laboratory of Engineering, Modeling and Systems Analysis, LIMAS, Faculty of Sciences Dhar El Mahraz, Sidi Mohamed Ben Abdellah University, USMBA, Po. Box 1796, Atlas Fez, MoroccoLaboratory of Engineering, Electrochemistry, Modeling and Environment, Faculty of Sciences Dhar El Mahraz, Sidi Mohamed Ben Abdellah University, USMBA, Po. Box 1796 Atlas Fez, MoroccoLaboratory of Engineering, Modeling and Systems Analysis, LIMAS, Faculty of Sciences Dhar El Mahraz, Sidi Mohamed Ben Abdellah University, USMBA, Po. Box 1796, Atlas Fez, MoroccoLaboratory of Engineering, Modeling and Systems Analysis, LIMAS, Faculty of Sciences Dhar El Mahraz, Sidi Mohamed Ben Abdellah University, USMBA, Po. Box 1796, Atlas Fez, Morocco; Laboratory of Materials, Electrochemistry and Environment, Faculty of Sciences, Ibn Tofaîl University, Po. Box 133-14000 Kénitra, MoroccoLaboratory of Engineering, Modeling and Systems Analysis, LIMAS, Faculty of Sciences Dhar El Mahraz, Sidi Mohamed Ben Abdellah University, USMBA, Po. Box 1796, Atlas Fez, MoroccoLaboratory of Application Organic Chemistry, Faculty of Sciences and Techniques, Sidi Mohamed Ben Abdellah University, USMBA, Po. Box 2626 Fez, MoroccoLaboratory of Engineering, Electrochemistry, Modeling and Environment, Faculty of Sciences Dhar El Mahraz, Sidi Mohamed Ben Abdellah University, USMBA, Po. Box 1796 Atlas Fez, MoroccoStatistical modeling of the corrosion inhibition process by twenty-one pyridazine derivatives for mild steel in acidic medium was investigated by the quantitative structure property relationship (QSPR) approach. This modeling was established by the correlation between the corrosion inhibition efficiency (IE %) and a number of the electronic and structural properties of these inhibitors such as: the EHOMO (highest occupied molecular orbital energy), the ELUMO (lowest unoccupied molecular orbital energy), the energy gap (EL-H), the dipole moment (μ), the hardness (η), the softness (σ), the absolute electronegativity (χ), the ionization potential (IP), the electron affinity (EA), the fraction of electrons transferred (ΔN), the electrophilicity index ω the molecular volume (Vm), the logarithm of the partition coefficient (Log P), and the molecular mass (M), in addition to the inhibitor concentration (Ci). The structure electronic properties was calculated by the use of the density functional theory method (DFT), at B3LYP/6-31G (d, p) level of theory and the analysis of dimensionality and redundancy as well as the test of collinearity between descriptors are carried out using principal component analysis (PCA). Whereas, the correlation between EI % and molecular structure is performed through the development of tree mathematical models, based-QSPR approaches: the partial least squares regression (PLS), the principal component regression (PCR) and the artificial neural networks (ANN). Indeed, the statistical quantitative results revealed that PCR and ANN were the most relevant and predictive models in comparison with the PLS model. This pertinence was demonstrated by using leave one-out cross-validation as an efficient method for testing the internal stability and predictive capability of said models with a high cross-validated determination coefficient R2cv= 0.92 and predicted determination coefficient R2pred = 0.92 and R2pred = 0.90 for PCR and ANN respectively; in addition to an extrapolation test set as an external validation with a significant external coefficient of determination: R2test = 0.94 and R2test = 0.92, for the two correspondingly models.http://www.sciencedirect.com/science/article/pii/S2405844020319101Materials chemistryTheoretical chemistryCorrosion inhibitionDFT calculationsPrincipal components analysisPartial least squares regression |
| spellingShingle | El Hassan El Assiri Majid Driouch Jamila Lazrak Zakariae Bensouda Ali Elhaloui Mouhcine Sfaira Taoufiq Saffaj Mustapha Taleb Development and validation of QSPR models for corrosion inhibition of carbon steel by some pyridazine derivatives in acidic medium Heliyon Materials chemistry Theoretical chemistry Corrosion inhibition DFT calculations Principal components analysis Partial least squares regression |
| title | Development and validation of QSPR models for corrosion inhibition of carbon steel by some pyridazine derivatives in acidic medium |
| title_full | Development and validation of QSPR models for corrosion inhibition of carbon steel by some pyridazine derivatives in acidic medium |
| title_fullStr | Development and validation of QSPR models for corrosion inhibition of carbon steel by some pyridazine derivatives in acidic medium |
| title_full_unstemmed | Development and validation of QSPR models for corrosion inhibition of carbon steel by some pyridazine derivatives in acidic medium |
| title_short | Development and validation of QSPR models for corrosion inhibition of carbon steel by some pyridazine derivatives in acidic medium |
| title_sort | development and validation of qspr models for corrosion inhibition of carbon steel by some pyridazine derivatives in acidic medium |
| topic | Materials chemistry Theoretical chemistry Corrosion inhibition DFT calculations Principal components analysis Partial least squares regression |
| url | http://www.sciencedirect.com/science/article/pii/S2405844020319101 |
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